Spin-Orbit Coupling’s Effect on the Electronic Properties of Heavy Elements-Based Compounds

AbstractThe electronic properties of bulk fcc americium and the (111) surface have been investigated with the full-potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2K suite of programs The study is carried out for the anti-ferromagnetic ground state of Am at different levels of theory: (1) scalar-relativity vs. full-relativity; (2) local-density approximation (LDA) vs. generalized-gradient approximation (GGA). Our results indicate that spin orbit coupling plays an important role in determining the electronic properties of both bulk fcc americium and the (111) surface. In general, LDA is found to give a higher total energy compared to GGA results. The spin orbit coupling shows a similar effect on the surface calculations regardless of the model, GGA versus LDA. The 5f localized-delocalized transition of americium is employed to explain our results. In addition, the quantum size effects in the surface energies and the work functions of fcc (111) americium ultra thin films (UTF) are also examined.

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Modulation of electronic properties from stacking orders and spin-orbit coupling for 3R-type MoS2

Scientific Reports ◽

10.1038/srep24140 ◽

2016 ◽

Vol 6 (1) ◽

Cited By ~ 14

Author(s):

Xiaofeng Fan ◽

W. T. Zheng ◽

Jer-Lai Kuo ◽

David J. Singh ◽

C.Q. Sun ◽

...

Keyword(s):

Electronic Properties ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit

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Basic nanosystems of early 4d and 5d transition metals: Electronic properties and the effect of spin-orbit interaction

Journal of Applied Physics ◽

10.1063/1.2939251 ◽

2008 ◽

Vol 104 (1) ◽

pp. 014302 ◽

Cited By ~ 7

Author(s):

Anu Bala ◽

Tashi Nautiyal ◽

Sushil Auluck

Keyword(s):

Transition Metals ◽

Electronic Properties ◽

Orbit Interaction ◽

Spin Orbit ◽

Spin Orbit Interaction

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Electronic structure and spin-orbit coupling in ternary transition metal chalcogenides Cu2TlX 2 (X=Se, Te)

Chinese Physics B ◽

10.1088/1674-1056/ac3ecd ◽

2021 ◽

Author(s):

Na Qin ◽

Xian Du ◽

Yangyang Lv ◽

Lu Kang ◽

Zhongxu Yin ◽

...

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Ab Initio ◽

Band Gap ◽

Electronic Properties ◽

Orbit Coupling ◽

Metal Chalcogenides ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Transition Metal Chalcogenides

Abstract Ternary transition metal chalcogenides provide a rich platform to search and study intriguing electronic properties. Using Angle-Resolved Photoemission Spectroscopy and ab initio calculation, we investigate the electronic structure of Cu2TlX 2 (X = Se, Te), ternary transition metal chalcogenides with quasi-two-dimensional crystal structure. The band dispersions near the Fermi level are mainly contributed by the Te/Se p orbitals. According to our ab-initio calculation, the electronic structure changes from a semiconductor with indirect band gap in Cu2TlSe2 to a semimetal in Cu2TlTe2, suggesting a band-gap tunability with the composition of Se and Te. By comparing ARPES experimental data with the calculated results, we identify strong modulation of the band structure by spin-orbit coupling in the compounds. Our results provide a ternary platform to study and engineer the electronic properties of transition metal chalcogenides related to large spin-orbit coupling.

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Combining the spin-separated exact two-component relativistic Hamiltonian with the equation-of-motion coupled-cluster method for the treatment of spin–orbit splittings of light and heavy elements

Physical Chemistry Chemical Physics ◽

10.1039/c6cp07588f ◽

2017 ◽

Vol 19 (5) ◽

pp. 3713-3721 ◽

Cited By ~ 22

Author(s):

Zhanli Cao ◽

Zhendong Li ◽

Fan Wang ◽

Wenjian Liu

Keyword(s):

Equation Of Motion ◽

Heavy Elements ◽

Cluster Method ◽

Coupled Cluster ◽

Spin Orbit ◽

Coupled Cluster Method ◽

Efficient Treatment ◽

Two Component

An accurate and efficient treatment of spin–orbit splittings has been achieved by combining the sf-X2C+soc-DKH1 Hamiltonian with the equation-of-motion coupled-cluster method.

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